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6 similar compounds to monomer 50230212

Compile data set for download or QSAR
Wt: 228.2
BDBM50230227
Wt: 174.1
BDBM50230226
Wt: 442.4
BDBM50230206
Wt: 655.5
BDBM50230167
Wt: 393.4
BDBM50230195
Wt: 417.4
BDBM50230203

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50230227,50230226,50230206,50230167,50230195,50230203   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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0.440n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230167
PNG
(CHEMBL4071220)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C31H31BrN2O7S/c1-33(26(35)9-6-19-11-15-40-18-19)23-10-12-31(36)25-16-20-7-8-24(39-2)28-27(20)30(31,29(23)41-28)13-14-34(25)42(37,38)22-5-3-4-21(32)17-22/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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9.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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81n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
Show InChI InChI=1S/C24H27NO4/c1-16(2)14-18-4-6-19(7-5-18)17(3)24(27)25-12-13-28-21-9-10-22-20(15-21)8-11-23(26)29-22/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C25H23NO5/c1-16(18-3-4-20-14-21(29-2)8-6-19(20)13-18)25(28)26-11-12-30-22-9-5-17-7-10-24(27)31-23(17)15-22/h3-10,13-16H,11-12H2,1-2H3,(H,26,28)/t16-/m0/s1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c29-24-11-7-17-6-8-19(16-23(17)33-24)32-15-13-27-26(31)20-12-14-28-21(20)9-10-22(28)25(30)18-4-2-1-3-5-18/h1-11,16,20H,12-15H2,(H,27,31)
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50230226
PNG
(CHEMBL144015)
Show SMILES CCc1nccc2nc(O)ccc12
Show InChI InChI=1S/C10H10N2O/c1-2-8-7-3-4-10(13)12-9(7)5-6-11-8/h3-6H,2H2,1H3,(H,12,13)
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n/an/a 40n/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cAMP PDE III.


J Med Chem 35: 4858-65 (1992)


Article DOI: 10.1021/jm00104a012
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM50230227
PNG
(CHEMBL356549)
Show SMILES Oc1ccc2c(nccc2n1)-c1cccs1
Show InChI InChI=1S/C12H8N2OS/c15-11-4-3-8-9(14-11)5-6-13-12(8)10-2-1-7-16-10/h1-7H,(H,14,15)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cAMP PDE III.


J Med Chem 35: 4858-65 (1992)


Article DOI: 10.1021/jm00104a012
More data for this
Ligand-Target Pair